2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]ethylurea

C13H18N4O3 — CID 83110297

IUPAC2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]ethylurea
SMILESCC(NCCNC(N)=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H18N4O3/c1-8(15-4-5-16-13(14)19)9-2-3-11-10(6-9)17-12(18)7-20-11/h2-3,6,8,15H,4-5,7H2,1H3,(H,17,18)(H3,14,16,19)
InChIKeyMJBCWRYKZSVWMU-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.34
Rot. Bonds5

About 2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]ethylurea

2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]ethylurea (PubChem CID 83110297) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]ethylurea.

Molecular Properties

Compound Name2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]ethylurea
PubChem CID83110297
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]ethylurea
SMILESCC(NCCNC(N)=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H18N4O3/c1-8(15-4-5-16-13(14)19)9-2-3-11-10(6-9)17-12(18)7-20-11/h2-3,6,8,15H,4-5,7H2,1H3,(H,17,18)(H3,14,16,19)
InChIKeyMJBCWRYKZSVWMU-UHFFFAOYSA-N
XLogP0.34
TPSA105.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]ethylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pentanamide
CID 103529812
methyl 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoate
CID 43322249
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid
CID 43135032
3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile
CID 43207723
6-[1-(2-pyrrolidin-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43203429
N-ethyl-2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanamide
CID 43574158
6-[1-[(1-hydroxycyclopentyl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 65105217
6-[1-[2-(1,2,4-oxadiazol-3-yl)ethylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 106396189
1-(3-hydroxypropyl)-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 94149101
2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethylurea
CID 103075743
3-amino-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide;hydrochloride
CID 119728794
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid
CID 61499457

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]ethylurea?
The IUPAC name of 2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]ethylurea (CID 83110297) is 2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]ethylurea.
What is the SMILES notation for 2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]ethylurea?
The canonical SMILES for 2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]ethylurea is CC(NCCNC(N)=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]ethylurea?
The InChIKey is MJBCWRYKZSVWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-8(15-4-5-16-13(14)19)9-2-3-11-10(6-9)17-12(18)7-20-11/h2-3,6,8,15H,4-5,7H2,1H3,(H,17,18)(H3,14,16,19).
What are the key properties of 2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]ethylurea?
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]ethylurea has a molecular weight of 278.31 g/mol, XLogP of 0.34, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]ethylurea is sourced from PubChem (CID 83110297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).